6-cyclopentyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 606135
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c12nc(nc(c1cnn2C)NC(c1n(ncc1)C)COC)C1CCCC1
• Canonical SMILES: COCC(c1ccnn1C)Nc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C18H25N7O/c1-24-15(8-9-19-24)14(11-26-3)21-17-13-10-20-25(2)18(13)23-16(22-17)12-6-4-5-7-12/h8-10,12,14H,4-7,11H2,1-3H3,(H,21,22,23)
• InChIKey: YDPPPKDNIQHIRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.97302
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9709502
• LogD (pH = 7.4): 1.971148
• Log P: 1.9711505
• 摩尔折射率: 123.7461 cm^3
• 极化性: 37.878723 Å^3
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.65
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 6